MassBank Record: CE000320



 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000320
RECORD_TITLE: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-
DATE: 2016.01.19 (2012.04.12)
AUTHORS: , Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: 8-Methylthiooctyl glucosinolate CH$COMPOUND_CLASS: Natural Product; Glucosinolate CH$FORMULA: C16H31NO9S3 CH$EXACT_MASS: 477.11609 CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1 CH$IUPAC: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 CH$LINK: PUBCHEM CID:44237373 CH$LINK: INCHIKEY CWOJBEDMJKZKAB-STPBKMPXSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500 AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5 AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD HCD AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75.0eV AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH) AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 1170.61 s
MS$FOCUSED_ION: PRECURSOR_M/Z 476 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9000000000-b10770c0a7650508e2a4 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 74.7668 15027.94043 10 74.991577 146627.484375 93 79.957909 105065.515625 66 80.96563 14575.944336 9 85.029526 10972.001953 7 95.952583 793559.75 502 96.918846 15442.863281 10 96.947319 12685.839844 8 96.960312 1579367.625 999 96.974457 13457.816406 9 101.0242 11037.609375 7 127.923988 20057.046875 13 128.933029 9499.984375 6 138.97023 10345.129883 7 234.099411 50529.503906 32 259.013733 53961.523438 34 274.990295 58317.566406 37 283.050537 17617.902344 11 284.379303 7861.602539 5 291.571045 17601.970703 11 299.0672 32162.042969 20 310.543365 7846.790039 5 313.605347 9617.446289 6 400.290741 7850.438965 5 476.108246 15655.933594 10 //